CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102323_p0 (2474)

Formula C₁₀H₂₄N₄

MW 200.33

InChIKey AJYARMNKTAKAGT-LLDOCCBONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.6113

PSA 76.43

MR 62.0855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.16001

PM7_Total_Energy_ev -2297.28416

PM7_Electronic_Energy_ev -14229.16876

PM7_Dipole_Debye 4.6917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev 1.934

PM7_COSMO_Area_square_ang 287.51

PM7_COSMO_Volue_cubic_ang 285.33

PM7_Electron_Affinity_ev -1.934

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 10.657

PM7_Global_Hardness_ev 5.3285

PM7_Global_Softness_ev 0.18767007600638078

PM7_Chemical_Potential_ev -3.3945

PM7_Electronigativity_ev 3.3945

PM7_Back_Donation_Energy_ev -1.332125

PM7_Electrophilicity_ev 1.0812264474054611

OPENEYE_Name 2-[7-(ethylamino)heptyl]guanidine

SMILES C(=NCCCCCCCNCC)(N)N

Canonical_SMILES CCNCCCCCCCN=C(N)N

InChI 1/C10H24N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13H,2-9H2,1H3,(H4,11,12,14)/f/h11-12H2

InChI_3D 1S/C10H24N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13H,2-9H2,1H3,(H4,11,12,14)

AuxInfo 1/1/N:2,9,3,5,4,7,6,10,8,1,12,13,14,11/E:(11,12)/F:m/E:m/rA:38nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2;s7;d1s8;s1;s1;s9s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;/rC:;7,6.9282,0;3,3.4641,0;2.5,2.5981,0;3.5,4.3301,0;2,1.7321,0;4,5.1962,0;1.5,.866,0;6,6.9282,0;4.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;7,7.4282,0;7,6.4282,0;7.5,6.9282,0;2.567,3.7141,0;3.433,3.2141,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;2.433,1.4821,0;1.567,1.9821,0;3.567,5.4462,0;4.433,4.9462,0;1.933,.616,0;1.067,1.116,0;6,6.4282,0;6,7.4282,0;4.067,6.3122,0;4.933,5.8122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.75,7.3612,0;

Duplicates CHEMBL102323_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p0.sdf

Formula	C₁₀H₂₄N₄
MW	200.33
InChIKey	AJYARMNKTAKAGT-LLDOCCBONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.6113
PSA	76.43
MR	62.0855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.16001
PM7_Total_Energy_ev	-2297.28416
PM7_Electronic_Energy_ev	-14229.16876
PM7_Dipole_Debye	4.6917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	1.934
PM7_COSMO_Area_square_ang	287.51
PM7_COSMO_Volue_cubic_ang	285.33
PM7_Electron_Affinity_ev	-1.934
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	10.657
PM7_Global_Hardness_ev	5.3285
PM7_Global_Softness_ev	0.18767007600638078
PM7_Chemical_Potential_ev	-3.3945
PM7_Electronigativity_ev	3.3945
PM7_Back_Donation_Energy_ev	-1.332125
PM7_Electrophilicity_ev	1.0812264474054611
OPENEYE_Name	2-[7-(ethylamino)heptyl]guanidine
SMILES	C(=NCCCCCCCNCC)(N)N
Canonical_SMILES	CCNCCCCCCCN=C(N)N
InChI	1/C10H24N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13H,2-9H2,1H3,(H4,11,12,14)/f/h11-12H2
InChI_3D	1S/C10H24N4/c1-2-13-8-6-4-3-5-7-9-14-10(11)12/h13H,2-9H2,1H3,(H4,11,12,14)
AuxInfo	1/1/N:2,9,3,5,4,7,6,10,8,1,12,13,14,11/E:(11,12)/F:m/E:m/rA:38nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s2;s7;d1s8;s1;s1;s9s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;/rC:;7,6.9282,0;3,3.4641,0;2.5,2.5981,0;3.5,4.3301,0;2,1.7321,0;4,5.1962,0;1.5,.866,0;6,6.9282,0;4.5,6.0622,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;7,7.4282,0;7,6.4282,0;7.5,6.9282,0;2.567,3.7141,0;3.433,3.2141,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;2.433,1.4821,0;1.567,1.9821,0;3.567,5.4462,0;4.433,4.9462,0;1.933,.616,0;1.067,1.116,0;6,6.4282,0;6,7.4282,0;4.067,6.3122,0;4.933,5.8122,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;4.75,7.3612,0;
Duplicates	CHEMBL102323_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102323_p0.sdf